## Abstract Standard density functional theory (DFT) is augmented with a damped empirical dispersion term. The damping function is optimized on a small, well balanced set of 22 van der Waals (vdW) complexes and verified on a validation set of 58 vdW complexes. Both sets contain biologically relevan
β¦ LIBER β¦
Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory
β Scribed by Jens Antony; Stefan Grimme
- Book ID
- 112120252
- Publisher
- John Wiley and Sons
- Year
- 2012
- Tongue
- English
- Weight
- 505 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0192-8651
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